2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C29H29ClN4O5 — CID 25218702

IUPAC2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccccc3Cl)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29ClN4O5/c1-36-24-15-20(16-25(37-2)27(24)38-3)26-22(28(35)31-13-14-39-21-10-5-4-6-11-21)18-33-29(34-26)32-17-19-9-7-8-12-23(19)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyRSJCDOJYOCUPIO-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.24
Rot. Bonds12

About 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 25218702) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID25218702
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Name2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccccc3Cl)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C29H29ClN4O5/c1-36-24-15-20(16-25(37-2)27(24)38-3)26-22(28(35)31-13-14-39-21-10-5-4-6-11-21)18-33-29(34-26)32-17-19-9-7-8-12-23(19)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,31,35)(H,32,33,34)
InChIKeyRSJCDOJYOCUPIO-UHFFFAOYSA-N
XLogP5.24
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 25218702) is 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(-c2nc(NCc3ccccc3Cl)ncc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is RSJCDOJYOCUPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-36-24-15-20(16-25(37-2)27(24)38-3)26-22(28(35)31-13-14-39-21-10-5-4-6-11-21)18-33-29(34-26)32-17-19-9-7-8-12-23(19)30/h4-12,15-16,18H,13-14,17H2,1-3H3,(H,31,35)(H,32,33,34).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 549.03 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-N-(2-phenoxyethyl)-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 25218702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).